(E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one

C18H19NO3S — CID 44578714

IUPAC(E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1ccc(O)c(CN2CCOCC2)c1
InChIInChI=1S/C18H19NO3S/c20-17(6-4-16-2-1-11-23-16)14-3-5-18(21)15(12-14)13-19-7-9-22-10-8-19/h1-6,11-12,21H,7-10,13H2/b6-4+
InChIKeyBRVYLUXSRHRDNA-GQCTYLIASA-N
MW329.42 g/mol
LogP3.18
Rot. Bonds5

About (E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 44578714) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is (E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID44578714
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1ccc(O)c(CN2CCOCC2)c1
InChIInChI=1S/C18H19NO3S/c20-17(6-4-16-2-1-11-23-16)14-3-5-18(21)15(12-14)13-19-7-9-22-10-8-19/h1-6,11-12,21H,7-10,13H2/b6-4+
InChIKeyBRVYLUXSRHRDNA-GQCTYLIASA-N
XLogP3.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 44578592
(E)-1-[2-hydroxy-5-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 44578675
(E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 44578751
4-[4-Hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride
CID 45261770
4-[3-(Diethylaminomethyl)-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride
CID 45261803
3-[3-Hydroxy-4-(piperidin-1-ylmethyl)phenyl]-1-thiophen-2-ylpropan-1-one
CID 122185198
[1-(4-Hydroxybenzyl)-3-piperidinyl](3-methyl-2-thienyl)methanone
CID 16187955
Methanone, (3-(1,1-dimethylethyl)-4-hydroxy-5-((2-hydroxyethyl)methylamino)methyl)phenyl)-2-thienyl-
CID 3079270
[1-(2-Hydroxybenzyl)-3-piperidinyl](3-methyl-2-thienyl)methanone
CID 16189523
(E)-1-[2-hydroxy-3-(morpholin-4-ylmethyl)-4-propan-2-yloxyphenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 44578547
(E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 44578632
(E)-1-[2-hydroxy-4-methoxy-5-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 44578673

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one (CID 44578714) is (E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)c1ccc(O)c(CN2CCOCC2)c1.
What is the InChIKey of (E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is BRVYLUXSRHRDNA-GQCTYLIASA-N. The full InChI is InChI=1S/C18H19NO3S/c20-17(6-4-16-2-1-11-23-16)14-3-5-18(21)15(12-14)13-19-7-9-22-10-8-19/h1-6,11-12,21H,7-10,13H2/b6-4+.
What are the key properties of (E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 329.42 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 44578714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).